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Chemistry::QC::GaussianBasis::AtomicInterface Interface Reference

The atomic interface provides shell data for an atomic gaussian basis set. More...

List of all members.

Public Member Functions

string get_name ()
 Get the canonical basis set name.
int get_n_basis ()
 Get the number of basis functions.
int get_n_shell ()
 Get the number of shells.
int get_max_angular_momentum ()
 Get the max angular momentum for any shell on the atom.
AngularType get_angular_type ()
 Get the angular type for the atom.
ShellInterface get_shell (in int shellnum)
 Get a gaussian shell.
void print_atomic ()
 Print the atomic basis data.


Detailed Description

The atomic interface provides shell data for an atomic gaussian basis set.


Member Function Documentation

AngularType Chemistry::QC::GaussianBasis::AtomicInterface::get_angular_type  ) 
 

Get the angular type for the atom.

Returns:
enum AngularType

int Chemistry::QC::GaussianBasis::AtomicInterface::get_max_angular_momentum  ) 
 

Get the max angular momentum for any shell on the atom.

Returns:
max angular momentum

int Chemistry::QC::GaussianBasis::AtomicInterface::get_n_basis  ) 
 

Get the number of basis functions.

Returns:
number of functions

int Chemistry::QC::GaussianBasis::AtomicInterface::get_n_shell  ) 
 

Get the number of shells.

Returns:
number of shells

string Chemistry::QC::GaussianBasis::AtomicInterface::get_name  ) 
 

Get the canonical basis set name.

Returns:
canonical name

ShellInterface Chemistry::QC::GaussianBasis::AtomicInterface::get_shell in int  shellnum  ) 
 

Get a gaussian shell.

Parameters:
shellnum shell number
Returns:
Shell


The documentation for this interface was generated from the following file:
Generated on Mon Jun 4 13:03:04 2007 for cca-chem-generic by  doxygen 1.3.9.1